2-[[5-(3,4-dimethylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

C17H16N6OS3 — CID 646085

IUPAC2-[[5-(3,4-dimethylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1nnc(NC(=O)CSc2nnc3scc(-c4ccc(C)c(C)c4)n23)s1
InChIInChI=1S/C17H16N6OS3/c1-9-4-5-12(6-10(9)2)13-7-25-16-21-22-17(23(13)16)26-8-14(24)18-15-20-19-11(3)27-15/h4-7H,8H2,1-3H3,(H,18,20,24)
InChIKeyJQBGNVQMNFZPNH-UHFFFAOYSA-N
MW416.56 g/mol
LogP3.97
Rot. Bonds5

About 2-[[5-(3,4-dimethylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

2-[[5-(3,4-dimethylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 646085) has the molecular formula C17H16N6OS3 and a molecular weight of 416.56 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(3,4-dimethylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID646085
Molecular FormulaC17H16N6OS3
Molecular Weight416.56 g/mol
Exact Mass416.05
IUPAC Name2-[[5-(3,4-dimethylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1nnc(NC(=O)CSc2nnc3scc(-c4ccc(C)c(C)c4)n23)s1
InChIInChI=1S/C17H16N6OS3/c1-9-4-5-12(6-10(9)2)13-7-25-16-21-22-17(23(13)16)26-8-14(24)18-15-20-19-11(3)27-15/h4-7H,8H2,1-3H3,(H,18,20,24)
InChIKeyJQBGNVQMNFZPNH-UHFFFAOYSA-N
XLogP3.97
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-(3,4-dimethylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (CID 646085) is 2-[[5-(3,4-dimethylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-(3,4-dimethylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-(3,4-dimethylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is Cc1nnc(NC(=O)CSc2nnc3scc(-c4ccc(C)c(C)c4)n23)s1.
What is the InChIKey of 2-[[5-(3,4-dimethylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is JQBGNVQMNFZPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6OS3/c1-9-4-5-12(6-10(9)2)13-7-25-16-21-22-17(23(13)16)26-8-14(24)18-15-20-19-11(3)27-15/h4-7H,8H2,1-3H3,(H,18,20,24).
What are the key properties of 2-[[5-(3,4-dimethylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[[5-(3,4-dimethylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 416.56 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 646085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).